MMsINC Database Search


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MMsINC code: MMs01618565

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C22H22N2O4/c1-27-18-7-8-19-17(15-28-20(19)14-18)13-21(25)23-9-11-24(12-10-23)22(26)16-5-3-2-4-6-16/h2-8,14-15H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.831 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.96552	SlogP: 2.96847	Reactive groups: 0

Topological Properties
Globularity: 0.0763429	Sterimol/B1: 2.09422	Sterimol/B2: 3.72917	Sterimol/B3: 5.3956
Sterimol/B4: 6.99739	Sterimol/L: 19.7772

Surface and Volume Properties
Accessible surface: 645.849	Positive charged surface: 424.157	Negative charged surface: 218.355	Volume: 360.875
Hydrophobic surface: 565.056	Hydrophilic surface: 80.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.